4-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-chloro-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 452801
• Molecular Formular: C16H15ClN6
• Molecular Mass: 326.7835
• Monoisotopic Mass: 326.10467219
• SMILES: c12nc(c3c(n(nc3C)C)Cl)[nH]c1cnn2Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)n(nc2)Cc1ccccc1)Cl)C
• InChI: InChI=1S/C16H15ClN6/c1-10-13(14(17)22(2)21-10)15-19-12-8-18-23(16(12)20-15)9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H,19,20)
• InChIKey: GBJVJUBBZVVVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-benzyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-5-chloro-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-{1-benzyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-5-chloro-1,3-dimethylpyrazole
• Synonyms: 1-benzyl-5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3187978
• LogD (pH = 7.4): 2.2961657
• Log P: 2.3259058
• Molar Refractivity: 122.089 cm^3
• Polarizability: 34.663593 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -4.21
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 3